Related papers: Conditional wavefunction theory: a unified treatme…
We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical space at mean-field cost. The…
We have suggested a method for treating different quantum few-body dynamics without usual partial-wave analysis. With this approach new results were obtained in the physics of ultracold atom-atom collisions and ionization and…
We present a novel quantum-classical approach to non-adiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of the electron-nuclear wave function. The method is based on the…
Multicomponent phase separation is a routine occurrence in both living and synthetic systems. Thermodynamics provides a straightforward path to determine the phase boundaries that characterize these transitions for systems at equilibrium.…
We report on a many-electron wavefunction theory study for the reaction energetics of hydrogen dissociation on the Si(100) surface. We demonstrate that quantum chemical wavefunction based methods using periodic boundary conditions can…
A method to solve the Schr\"{o}dinger equation based on the use of constant particle-particle interaction potential surfaces is proposed. The many-body wave function is presented in configuration interaction form with coefficients -…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
We derive a closed equation of motion for the current density of an inhomogeneous quantum many-body system under the assumption that the time-dependent wave function can be described as a geometric deformation of the ground-state wave…
We establish a novel approach to probing spatially resolved multi-time correlation functions of interacting many-body systems, with scalable experimental overhead. Specifically, designing nonlinear measurement protocols for multidimensional…
We generalise the celebrated semiclassical wavepacket approach from the adiabatic to the non-adiabatic regime. A unified description covering both of these regimes is particularly desired for systems with spatially varying band structures…
An explicit expression for the quadratic density-response function of a many-electron system is obtained in the framework of the time-dependent density-functional theory, in terms of the linear and quadratic density-response functions of…
In this work a new generalization of the theory of coupled modes for non-periodic structured waveguide is presented. Based on a set of eigen waves of a homogeneous periodic waveguide, a new basis of vector functions is introduced that takes…
This work reviews recent advances in the analytical treatment of the continuum spectrum of correlated few-body non-relativistic Coulomb systems. The exactly solvable two-body problem serves as an introduction to the non-separable…
We deal with the reversible dynamics of coupled quantum and classical systems. Based on a recent proposal by the authors, we exploit the theory of hybrid quantum-classical wavefunctions to devise a closure model for the coupled dynamics in…
By explicitly including fractionally ionic contributions to the polarizability of a many-component system we are able to significantly improve on previous atom-wise many-body van der Waals approaches with essentially no extra numerical…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
A self-consistent many-body approach is proposed to build a first-principles crystal field theory, where crystal field parameters are calculated ab initio. Many-body theory is used to write the energy of the interacting system as a function…
Almost a century after the development of quantum mechanics, we still do not have a consensus on the process of collapse of wavefunctions. Some theories require the intervention of a conscious observer while some see it as a stochastic…
We consider quantum dynamics for which the strict adiabatic approximation fails but which do not escape too far from the adiabatic limit. To treat these systems we introduce a generalisation of the time dependent wave operator theory which…
An efficient and expressive wavefunction ansatz is key to scalable solutions for complex many-body electronic structures. While Slater determinants are predominantly used for constructing antisymmetric electronic wavefunction ans\"{a}tze,…